(2S,3S)-3-methyl-2-({5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl}formamido)pentanamide

• ChemBase编号: 443085
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(C(=O)N[C@H](C(=O)N)[C@H](CC)C)oc(cc1)CN1CCN(CC1)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)N)NC(=O)c1ccc(o1)CN1CCN(CC1)C)C
• InChI: InChI=1S/C17H28N4O3/c1-4-12(2)15(16(18)22)19-17(23)14-6-5-13(24-14)11-21-9-7-20(3)8-10-21/h5-6,12,15H,4,7-11H2,1-3H3,(H2,18,22)(H,19,23)/t12-,15-/m0/s1
• InChIKey: JNXMTVXTPPHDPZ-WFASDCNBSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-3-methyl-2-({5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl}formamido)pentanamide
• IUPAC传统名: (2S,3S)-3-methyl-2-({5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl}formamido)pentanamide
• 别名: N~2~-{5-[(4-methylpiperazin-1-yl)methyl]-2-furoyl}-L-isoleucinamide

理论计算性质

JChem

• Acid pKa: 13.936889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8063533
• LogD (pH = 7.4): -0.0971086
• Log P: 0.38819513
• 摩尔折射率: 92.8916 cm^3
• 极化性: 35.684345 Å^3
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.84
• 极化表面积: 91.81 Å^2
• 可自由旋转的化学键: 7